Knowledge Management System of Northwest Institute of Plateau Biology, CAS
| Receptor-based QSAR study for a series of 3,3-disubstituted-5-aryl oxindoles and 6-aryl benzimidazol-2-ones derivatives as progesterone receptor inhibitors | |
| Wang, J. H.1; Hou, Q. Q.1; Tang, K.1; Cheng, X. L.1; Dong, L. H.2; Liu, Y. J.1,2; Liu, C. B.1 | |
| 2011 | |
| 发表期刊 | SAR AND QSAR IN ENVIRONMENTAL RESEARCH
 |
| ISSN | 1062-936X |
| 卷号 | 22期号:7-8页码:775-799 |
| 文章类型 | Article |
| 摘要 | Receptor-based comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) were performed on a series of 54 progesterone receptor (PR) inhibitors. The established CoMFA model from the training set gives statistically significant results with the cross-validated q2 of 0.534 and non-cross-validated r2 ncv of 0.947. The best CoMSIA model was derived by the combination of steric field and hydrophobic field with a q2 of 0.615 and r2 ncv of 0.954. A test set of 18 compounds was used to validate the predictive ability of the two models. The predicted correlation coefficients r2 pred are 0.681 and 0.677 for CoMFA and CoMSIA models, respectively. Based on the CoMFA maps, the key structural characters of progesterone receptor inhibitors are identified. Moreover, the binding modes of oxindoles and benzimidazol-2-ones are also given by the quantum mechanical/molecular mechanical (QM/MM) calculations. This may provide useful information for drug design.; Receptor-based comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) were performed on a series of 54 progesterone receptor (PR) inhibitors. The established CoMFA model from the training set gives statistically significant results with the cross-validated q(2) of 0.534 and non-cross-validated r(ncv)(2) of 0.947. The best CoMSIA model was derived by the combination of steric field and hydrophobic field with a q(2) of 0.615 and r(ncv)(2) of 0.954. A test set of 18 compounds was used to validate the predictive ability of the two models. The predicted correlation coefficients r(pred)(2) are 0.681 and 0.677 for CoMFA and CoMSIA models, respectively. Based on the CoMFA maps, the key structural characters of progesterone receptor inhibitors are identified. Moreover, the binding modes of oxindoles and benzimidazol-2-ones are also given by the quantum mechanical/molecular mechanical (QM/MM) calculations. This may provide useful information for drug design. |
| 关键词 | Progesterone Receptor Comparative Molecular Field Analysis (Comfa) Comparative Molecular Similarity Indices Analysis (Comsia) Inhibitor Qsar |
| WOS标题词 | Science & Technology ; Physical Sciences ; Technology ; Life Sciences & Biomedicine |
| 关键词[WOS] | MOLECULAR SIMILARITY INDEXES ; LIGAND-BASED METHODS ; COMPUTATIONAL-EFFICIENCY ; PARTITION-COEFFICIENTS ; BIOLOGICAL-ACTIVITY ; ZEOLITE STRUCTURE ; ANALYSIS COMSIA ; ANTAGONISTS ; MODULATORS ; POTENT |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS研究方向 | Chemistry ; Computer Science ; Environmental Sciences & Ecology ; Mathematical & Computational Biology ; Toxicology |
| WOS类目 | Chemistry, Multidisciplinary ; Computer Science, Interdisciplinary Applications ; Environmental Sciences ; Mathematical & Computational Biology ; Toxicology |
| WOS记录号 | WOS:000299561500008 |
| 引用统计 | |
| 文献类型 | 期刊论文 |
| 条目标识符 | http://210.75.249.4/handle/363003/2180 |
| 专题 | 中国科学院西北高原生物研究所 |
| 作者单位 | 1.Shandong Univ, Key Lab Colloid & Interface Chem, Minist Educ, Sch Chem & Chem Engn, Jinan 250100, Shandong, Peoples R China 2.Chinese Acad Sci, NW Inst Plateau Biol, Xining, Qinghai, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, J. H.,Hou, Q. Q.,Tang, K.,et al. Receptor-based QSAR study for a series of 3,3-disubstituted-5-aryl oxindoles and 6-aryl benzimidazol-2-ones derivatives as progesterone receptor inhibitors[J]. SAR AND QSAR IN ENVIRONMENTAL RESEARCH,2011,22(7-8):775-799. |
| APA | Wang, J. H..,Hou, Q. Q..,Tang, K..,Cheng, X. L..,Dong, L. H..,...&Liu, C. B..(2011).Receptor-based QSAR study for a series of 3,3-disubstituted-5-aryl oxindoles and 6-aryl benzimidazol-2-ones derivatives as progesterone receptor inhibitors.SAR AND QSAR IN ENVIRONMENTAL RESEARCH,22(7-8),775-799. |
| MLA | Wang, J. H.,et al."Receptor-based QSAR study for a series of 3,3-disubstituted-5-aryl oxindoles and 6-aryl benzimidazol-2-ones derivatives as progesterone receptor inhibitors".SAR AND QSAR IN ENVIRONMENTAL RESEARCH 22.7-8(2011):775-799. |
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